Back to Search
1-Phenyl-3-Methyl-4-Benzoyl-5-Pyrazolone
CAS: 4551-69-3 | C17H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4551-69-3
Molecular Formula:
C17H14N2O2
Molecular Mass:
278.31 g/mol
Names and Synonyms:
1-Phenyl-3-Methyl-4-Benzoyl-5-Pyrazolone
3H-Pyrazol-3-one, 4-benzoyl-2,4-dihydro-5-methyl-2-phenyl-
2-Pyrazolin-5-one, 4-benzoyl-3-methyl-1-phenyl-
4-Benzoyl-2,4-dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one
4-Benzoyl-3-methyl-1-phenyl-5-pyrazolone
4-Benzoyl-3-methyl-1-phenyl-2-pyrazolin-5-one
1-Phenyl-3-methyl-4-benzoylpyrazolin-5-one
1-Phenyl-3-methyl-4-benzoyl-2-pyrazolin-5-one
3-Methyl-1-phenyl-4-benzoyl-2-pyrazolin-5-one
1-Phenyl-3-methyl-4-benzoylpyrazolone
1-Phenyl-3-methyl-4-benzoyl-5-pyrazolone
1-Phenyl-3-methyl-4-benzoylpyrazolone-5
PMBP
1,4-Dihydro-1-phenyl-3-methyl-4-benzoyl-5H-pyrazol-5-one
4-Benzoyl-1-phenyl-3-methylpyrazol-5-one
NSC 144647
1-Phenyl-3-methyl-4-benzoyl-1H-pyrazol-5(4H)-one
4-Benzoyl-5-methyl-2-phenyl-2H-pyrazol-3(4H)-one
Identifiers:
SMILES:
CC1=NN(c2ccccc2)C(=O)C1C(=O)c1ccccc1
InChI:
InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3
Key Properties
Melting Point
85 °C @ Solvent: Hexane
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 278.31 g/mol | CAS Common Chemistry |
| 278.311 g/mol | RDKit | |
| 278.105527688 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2C(=O)N(N=C2C)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C17H14N2O2/c1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14/h2-11,15H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JDOLPAMOKSAEMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 1-Phenyl-3-methyl-4-benzoyl-5-pyrazolone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 49.74 Ų | RDKit |
| LogP | 2.9082000000000017 | RDKit |
| Molar Refractivity | 81.29950000000004 | RDKit |
